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Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 03:31:22 UTC |
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Update Date | 2021-09-26 22:59:38 UTC |
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HMDB ID | HMDB0249038 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Benzoyl chloride |
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Description | Benzoyl chloride belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. Based on a literature review a significant number of articles have been published on Benzoyl chloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzoyl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzoyl chloride is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H |
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Synonyms | Value | Source |
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alpha-Chlorobenzaldehyde | ChEBI | Benzenecarbonyl chloride | ChEBI | Benzoic acid chloride | ChEBI | a-Chlorobenzaldehyde | Generator | Α-chlorobenzaldehyde | Generator | Benzoate chloride | Generator |
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Chemical Formula | C7H5ClO |
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Average Molecular Weight | 140.57 |
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Monoisotopic Molecular Weight | 140.0028925 |
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IUPAC Name | benzoyl chloride |
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Traditional Name | benzoyl chloride |
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CAS Registry Number | Not Available |
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SMILES | ClC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C7H5ClO/c8-7(9)6-4-2-1-3-5-6/h1-5H |
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InChI Key | PASDCCFISLVPSO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Benzoic acids and derivatives |
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Alternative Parents | |
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Substituents | - Benzoic acid or derivatives
- Benzoyl
- Acyl halide
- Acyl chloride
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organochloride
- Organohalogen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Benzoyl chloride GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-4900000000-03558d710c07430b038b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Benzoyl chloride GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl chloride 10V, Positive-QTOF | splash10-0006-0900000000-44830e69555ae84ca390 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl chloride 20V, Positive-QTOF | splash10-0006-0900000000-b2633f85a4c2dbaa1216 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl chloride 40V, Positive-QTOF | splash10-0a4i-3900000000-9c9434d9224a7f05dfd3 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl chloride 10V, Negative-QTOF | splash10-000i-0900000000-a9b3791d44885d9ad2cf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl chloride 20V, Negative-QTOF | splash10-000i-0900000000-cdad4160a5672a0bc757 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl chloride 40V, Negative-QTOF | splash10-0udi-0900000000-9f66e7ccfbcf7ef1a2fa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl chloride 10V, Positive-QTOF | splash10-0006-0900000000-b48c4f90c54a0083bedc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl chloride 20V, Positive-QTOF | splash10-0a4l-0900000000-dff5f1ce470b650f1c18 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl chloride 40V, Positive-QTOF | splash10-0udi-9200000000-2cb2431010779306c7d6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl chloride 10V, Negative-QTOF | splash10-000i-0900000000-bb57b9ccee4a61443377 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl chloride 20V, Negative-QTOF | splash10-001i-9200000000-5008368e887753e33f54 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzoyl chloride 40V, Negative-QTOF | splash10-001i-9200000000-64e426833c4129b2659e | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | C00038199 |
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Chemspider ID | 7134 |
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KEGG Compound ID | C19168 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Benzoyl_chloride |
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METLIN ID | Not Available |
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PubChem Compound | 7412 |
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PDB ID | Not Available |
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ChEBI ID | 82275 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1222201 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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